[(2S,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 8c9ceedc-6ce7-48aa-8533-ed1fec289920
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: [(2S,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): COC1=C(C=CC(=C1)CC2COC(C2COC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C[C@@H]2CO[C@@H]([C@H]2COC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C33H38O15/c1-43-24-11-16(4-5-20(24)35)31-19(14-46-32(42)17-9-21(36)27(38)22(37)10-17)18(13-45-31)7-15-3-6-23(25(8-15)44-2)47-33-30(41)29(40)28(39)26(12-34)48-33/h3-6,8-11,18-19,26,28-31,33-41H,7,12-14H2,1-2H3/t18-,19+,26-,28-,29+,30-,31-,33-/m1/s1
• InChI Key: ZVOQMIPCMFQIIO-ZRULMUQPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₁₅
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.22107050 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 1.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.02%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.98%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.94%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.58%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.31%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.49%	89.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	88.26%	85.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.28%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.85%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.82%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.16%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.71%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	84.96%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.73%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	84.40%	94.45%
CHEMBL2535	P11166	Glucose transporter	83.50%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.39%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.20%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.84%	95.56%
CHEMBL3194	P02766	Transthyretin	81.84%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	80.66%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.45%	97.14%

Plants that contains it

• Balanophora laxiflora

Cross-Links

• PubChem: 163072329
• LOTUS: LTS0078589
• wikiData: Q105384493